1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol

C22H19F6NO3 — CID 11683996

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
SMILESCc1cccc(-c2nc(COc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C)c(C)o2)c1
InChIInChI=1S/C22H19F6NO3/c1-12-5-4-6-15(9-12)19-29-17(14(3)32-19)11-31-18-8-7-16(10-13(18)2)20(30,21(23,24)25)22(26,27)28/h4-10,30H,11H2,1-3H3
InChIKeyVXDVIDUMJDRVTD-UHFFFAOYSA-N
MW459.39 g/mol
LogP6.16
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol (PubChem CID 11683996) has the molecular formula C22H19F6NO3 and a molecular weight of 459.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
PubChem CID11683996
Molecular FormulaC22H19F6NO3
Molecular Weight459.39 g/mol
Exact Mass459.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol
SMILESCc1cccc(-c2nc(COc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C)c(C)o2)c1
InChIInChI=1S/C22H19F6NO3/c1-12-5-4-6-15(9-12)19-29-17(14(3)32-19)11-31-18-8-7-16(10-13(18)2)20(30,21(23,24)25)22(26,27)28/h4-10,30H,11H2,1-3H3
InChIKeyVXDVIDUMJDRVTD-UHFFFAOYSA-N
XLogP6.16
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol (CID 11683996) is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol is Cc1cccc(-c2nc(COc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3C)c(C)o2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
The InChIKey is VXDVIDUMJDRVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO3/c1-12-5-4-6-15(9-12)19-29-17(14(3)32-19)11-31-18-8-7-16(10-13(18)2)20(30,21(23,24)25)22(26,27)28/h4-10,30H,11H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol has a molecular weight of 459.39 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]propan-2-ol is sourced from PubChem (CID 11683996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).